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Theoretical method development
At SUNCAT we develop theoretical methods for understanding heterogeneously catalytic reactions through atomic-scale simulations.
We for example work on improving atomic-scale simulation methodology, devising methods for treating electrochemical systems, establishing methods for addressing uncertainties in electronic structure theory, establishing bench mark simulations beyond the density functional theory level, improving the treatment of kinetics and adsorption energetics, devising descriptor-based search methods, establishing software tools and methods for sharing our simulations with other groups.
All the theoretical method development projects have a common focus - to construct a better foundation for analyzing key scientific and technical challenges for energy transformations, chemical production, and environmental catalysis.
Publications
Density Functional Tight-Binding Models for Band Structures of Transition-Metal Alloys and Surfaces across the d-Block.
Filippo Balzaretti, Johannes Voss. Journal of Chemical Theory and Computation. 2024
Machine learning for accuracy in density functional approximations.
Johannes Voss. Journal of Computational Chemistry. 2024
Prediction of O and OH Adsorption on Transition Metal Oxide Surfaces from Bulk Descriptors.
Benjamin M. Comer, Neha Bothra, Jaclyn R. Lunger, Frank Abild-Pedersen, Michal Bajdich, Kirsten T. Winther. ACS Catalysis. 2024
A first principles approach to modeling surface site stabilities on multi-metallic catalysts.
Shikha Saini , Joakim Halldin Stenlid, Shyam Deo, Philipp N. Plessow, Frank Abild-Pedersen. ACS Catalysis. 2024
Number of sites-based solver for determining coverages from steady-state mean-field micro-kinetic models.
Sudarshan Vijay, Hendrik Heenen, Aayush Singh, Karen Chan, Johannes Voss. Journal of Computational Chemistry. 2023
Synergistic Effects of Mixing and Strain in High Entropy Spinel Oxides for Oxygen Evolution Reaction.
Jihyun Baek , Md Delowar Hossain , Pinaki Mukherjee, Junghwa Lee , Kirsten Winther , Juyoung Leem , Yue Jiang , William Chueh , Michal Bajdich, Xiaolin Zheng. Nature Communications. 2023
A Comparative Study of Electrical Double Layer Effects for CO Reduction Reaction Kinetics.
Viswanath Pasumarthi, Henry Yu, Sneha A Akhade, Frank Abild-Pedersen, Joel B Varley, Michal Bajdich. Journal of Physical Chemistry C. 2023
FEFOS: A method to derive oxide formation energies from oxidation states.
Michael John Craig, Felix Kleuker, Michal Bajdich , Max Garcia-Melchor . Catalysis Science & Technology. 2023
A Bayesian framework for adsorption energy prediction on bimetallic alloy catalysts.
Osman Mamun, Kirsten T. Winther, Jacob R. Boes, Thomas Bligaard. npj Computational Materials. 2020
Enhanced CO tolerance of Pt clusters supported on graphene with lattice vacancies.
Yuji Hamamoto, Sasfan Arman Wella , Kouji Inagaki, Frank Abild-Pedersen, Thomas Bligaard, Ikutaro Hamada, Yoshitada Morikawa. Physical Review B. 2020
Autonomous intelligent agents for accelerated materials discovery.
Joseph H. Montoya, Kirsten T. Winther, Raul A. Flores, Thomas Bligaard, Jens S. Hummelsøj, Muratahan Aykol. Chemical Science. 2020
Active Learning Accelerated Discovery of Stable Iridium-oxide Polymorphs for the Oxygen Evolution Reaction.
Raul A. Flores, Christopher Paolucci, Kirsten T. Winther, Ankit Jain, Jose Antonio Garrido Torres, Muratahan Aykol, Joseph H. Montoya, Jens K. Nørskov, Michal Bajdich, Thomas Bligaard. Journal of Chemistry of Materials. 2020
Electric Field Effects in Oxygen Reduction Kinetics: Rationalizing pH Dependence at the Pt(111), Au(111) and Au(100) Electrodes.
Sara R. Kelly, Charlotte Kirk, Karen Chan, Jens K. Nørskov. Journal of Physical chemistry C. 2020
Interpreting Tafel Behavior of Consecutive Electrochemical Reactions through Combined Thermodynamic and Steady State Microkinetic Approaches.
J. Tyler Mefford, Zhenghang Zhao, Michal Bajdich, William C. Chueh. Energy & Environmental Science. 2020
Double layer charging driven carbon dioxide adsorption limits the rate of electrochemical carbon dioxide reduction on Gold.
Stefan Ringe, Carlos G. Morales-Guio, Leanne D. Chen, Meredith Fields, Thomas F. Jaramillo, Christopher Hahn, Karen Chan. Nature Communications. 2020
Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics.
Joseph A. Gauthier, Colin F. Dickens, Hendrik H. Heenen, Sudarshan Vijay, Stefan Ringe, Karen Chan. Journal of Chemical Theory and Computation. 2019
Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H2 + Cu(111) and H2 + Ag(111).
Egidius W. F. Smeets, Johannes Voss, Geert-Jan Kroes. Journal of Physical Chemistry A. 2019
Catalysis-Hub.org, an open electronic structure database for surface reactions.
Kirsten T. Winther, Max J. Hoffmann, Jacob R. Boes, Osman Mamun, Michal Bajdich, Thomas Bligaard. Nature Scientific Data. 2019
Progress and Perspectives of Electrochemical CO2 Reduction on Copper in Aqueous Electrolyte.
Stephanie Nitopi, Erlend Bertheussen, Soren B. Scott, Xinyan Liu, Albert K. Engstfeld, Sebastian Horch, Brian Seger, Ifan E.L. Stephens, Karen Chan, Christopher Hahn, Jens K. Nørskov, Thomas F. Jaramillo, Ib Chorkendorff. Chemical Reviews. 2019
Machine Learning for Computational Heterogeneous Catalysis.
Philomena Schlexer Lamoureux, Kirsten Winther, Jose Antonio Garrido Torres , Verena Streibel, Meng Zhao, Michal Bajdich, Frank Abild-Pedersen, Thomas Bligaard. ChemCatChem. 2019
Low-Scaling Algorithm for Nudged Elastic Band Calculations Using a Surrogate Machine Learning Model.
José A. Garrido Torres, Paul C. Jennings, Martin H. Hansen, Jacob R. Boes, Thomas Bligaard. Physical Review Letters. 2019
Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation.
Jacob R. Boes, Osman Mamun, Kirsten T. Winther, Thomas Bligaard. Journal of Physical Chemistry A. 2019
SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces.
Shaama Mallikarjun Sharada, Thomas Bligaard, Alan C. Luntz, Geert-Jan Kroes, Jens K. Nørskov. The Journal of Physical Chemistry C. 2017
Formic Acid Dissociative Adsorption on NiO(111): Energetics and Structure of Adsorbed Formate.
Wei Zhao, Andrew D. Doyle, Sawyer E. Morgan, Michal Bajdich, Jens K. Nørskov, Charles T. Campbell. The Journal of Physical Chemistry C. 2017
Theoretical Insights to Bulk Activity Towards Oxygen Evolution in Oxyhydroxides.
Andrew D. Doyle, Michal Bajdich, Aleksandra Vojvodic. Catalysis Letters. 2017
Mechanistic insights into heterogeneous methane activation.
Allegra A. Latimer, Hassan Aljama, Arvin Kakekhani, Jong Suk Yoo, Ambarish Kulkarni, Charlie Tsai, Max Garcia-Melchor, Frank Abild-Pedersen, Jens K. Nørskov. Physical Chemistry Chemical Physics. 2017
Bond Order Conservation Strategies in Catalysis Applied to the NH3 Decomposition Reaction.
Liang Yu, Frank Abild-Pedersen. ACS Catalysis. 2017
Comparative Analysis of Cobalt Oxide Nanoisland Stability and Edge Structures on Three Related Noble Metal Surfaces: Au(111), Pt(111) and Ag(111).
Jakob Fester, Michal Bajdich, Alex S. Walton, Z. Sun, Philipp N. Plessow, Aleksandra Vojvodic, Jeppe V. Lauritsen. Topics in Catalysis. 2016
mBEEF-vdW: Robust fitting of error estimation density functionals.
Keld T Lundgaard, Jess Wellendorff, Johannes Voss, Karsten W Jacobsen, Thomas Bligaard. Physical Review B. 2016
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals.
Jess Wellendorff, Trent L. Silbaugh, Delfina Garcia-Pintos, Jens K. Nørskov, Thomas Bligaard, Felix Studt, Charles T. Campbell. Surface Science. 2015
Improved description of metal oxide stability: Beyond the random phase approximation with renormalized kernels.
Thomas S. Jauho, Thomas Olsen, Thomas Bligaard, Kristian S. Thygesen. Physical Review B. 2015
Transition-state Scaling Relations in Zeolite Catalysis: Influence of Framework Topology and Acid-site Reactivity.
Chuan-Ming Wang, Rasmus Brogaard, Zai-Ku Xie, Felix Studt. Catalysis Science & Technology. 2015
The Mechanism of CO and CO2 Hydrogenation to Methanol over Cu-Based Catalysts.
Felix Studt, Malte Behrens, Edward L. Kunkes, Nygil Thomas, Stefan Zander, Andrey Tarasov, Julia Schumann, Elias Frei, Joel B. Varley, Frank Abild-Pedersen, Jens K. Nørskov, Robert Schlögl. ChemCatChem. 2015
Reactivity Descriptor in Solid Acid Catalysis: Predicting Turnover Frequencies for Propene Methylation in Zeotypes.
Chuan-Ming Wang, Rasmus Y. Brogaard, Bert M. Weckhuysen, Jens K. Nørskov, Felix Studt. The Journal of Physical Chemistry Letters. 2014
Theoretical Analysis of Transition-Metal Catalysts for Formic Acid Decomposition.
Jong Suk Yoo, Frank Abild-Pedersen, Jens K. Nørskov, Felix Studt. ACS Catalysis. 2014
Discovery of a Ni-Ga catalyst for carbon dioxide reduction to methanol.
Felix Studt, Irek Sharafutdinov, Frank Abild-Pedersen, Christian F. Elkjær, Jens S. Hummelshøj, Søren Dahl, Ib Chorkendorff, Jens K. Nørskov. Nature Chemistry. 2014
Genetic Algorithm Procreation Operators for Alloy Nanoparticle Catalysts.
Steen Lysgaard, David D. Landis, Thomas Bligaard, Tejs Vegge. Topics in Catalysis. 2014
Unifying Solution and Surface Electrochemistry: Limitations and Opportunities in Surface Electrocatalysis.
Venkat Viswanathan, Heine A. Hansen. Topics in Catalysis. 2014
On the Structure Sensitivity of Direct NO Decomposition over Low-Index Transition Metal Facets.
Hanne Falsig, Juan Shen, Tuhin Suvra Khan, Wei Guo, Glenn Jones, Søren Dahl, Thomas Bligaard. Topics in Catalysis. 2014
Graphics Processing Unit acceleration of the Random Phase Approximation in the projector augmented wave method.
Jun Yan, Lin Li, Christopher O’Grady. Computer Physics Communications. 2013
On the effect of coverage-dependent adsorbate-adsorbate interactions for CO methanation on transition metal surfaces.
Adam C. Lausche, Andrew J. Medford, Tuhin S. Khan, Yue Xu, Thomas Bligaard, Frank Abild-Pedersen, Jens K. Nørskov, Felix Studt . Journal of Catalysis. 2013
Theoretical Investigation of the Activity of Cobalt Oxides for the Electrochemical Oxidation of Water.
Michal Bajdich, Mónica García-Mota, Aleksandra Vojvodic, Jens K. Nørskov, Alexis T. Bell. Journal of the American Chemical Society. 2013
Stability of Pt-Modified Cu(111) in the Presence of Oxygen and Its Implication on the Overall Electronic Structure.
Henrik Öberg, Toyli Anniyev, Aleksandra Vojvodic, Sarp Kaya, Hirohito Ogasawara, Daniel Friebel, Daniel J. Miller, Dennis Nordlund, Uwe Bergmann, Mathias P. Ljungberg, Frank Abild-Pedersen, Anders Nilsson, Lars G. M. Pettersson. The Journal of Physical Chemistry C. 2013
Interlayer Carbon Bond Formation Induced by Hydrogen Adsorption in Few-Layer Supported Graphene.
Srivats Rajasekaran, Frank Abild-Pedersen, Hirohito Ogasawara, Anders Nilsson, Sarp Kaya. Physical Review Letters. 2013
Selective Ultrafast Probing of Transient Hot Chemisorbed and Precursor States of CO on Ru(0001).
Martin Beye, Toyli Anniyev, Ryan Coffee, Martina Dell’Angela, Alexander Föhlisch, Jürgen Gladh, Tetsuo Katayama, Sarp Kaya, Oleksiy Krupin, Andreas Møgelhøj, Anders Nilsson, Dennis Nordlund, Jens K. Nørskov, Henrik Öberg, Hirohito Ogasawara, Lars G. M. Pettersson, Wolfgang F. Schlotter, Jonas A. Sellberg, Florian Sorgenfrei, Joshua J. Turner, Martin Wolf, Wilfried Wurth, Henrik Öström. Physical Review Letters. 2013
Thermionic current densities from first principles.
Johannes Voss, Aleksandra Vojvodic, Sharon H. Chou, Roger T. Howe, Igor Bargatin, Frank Abild-Pedersen. The Journal of Chemical Physics. 2013
Guest-host interactions of arenes in H-ZSM-5 and their impact on methanol-to-hydrocarbons deactivation processes.
Rasmus Brogaard, Bert M. Weckhuysen, Jens K. Nørskov. Journal of Catalysis. 2013
Calculated formation and reaction energies of 3 d transition metal oxides using a hierachy of exchange-correlation functional.
J. Yan, J. K. Nørskov. Physical Review B. 2013
Real-Time Observation of Surface Bond Breaking with an X-ray Laser.
Martina Dell'Angela, Toyli Anniyev, Martin Beye, Ryan Coffee, Alexander Föhlisch, Jürgen Gladh, Tetsuo Katayam, Sarp Kaya, Oleksiy Krupin, Jerry LaRue, Andreas Møgelhøj, Dennis Nordlund, Jens K. Nørskov, Henrik Öberg, Hirohito Ogasawara, Henrik Öström, Lars G. M. Pettersson, Wolfgang F. Schlotter, Jonas A. Sellberg, Florian Sorgenfrei, Joshua J. Turner, Martin Wolf, Wilfried Wurth, Anders Nilsson. Science. 2013
Formation energies of group I and II metal oxides using random phase approximation.
Jun Yan, Jens S. Hummelshøj, Jens K. Nørskov. Physical Review B. 2013
Theoretical evidence for low kinetic overpotentials in Li-O2 electrochemistry.
Jens S. Hummelshøj, Alan C. Luntz, Jens K. Nørskov. The Journal of Chemical Physics. 2013
The Catalyst Genome.
Jens K. Nørskov, Thomas Bligaard. Angewandte Chemie International Edition. 2013
Electronic Origin of the Surface Reactivity of Transition-Metal-Doped TiO 2(110).
Mónica García-Mota, Aleksandra Vojvodic, Frank Abild-Pedersen, Jens K. Nørskov. The Journal of Physical Chemistry C. 2013
CO and CO2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional.
Felix Studt, Frank Abild-Pedersen, Joel B. Varley, Jens K. Nørskov. Catalysis Letters. 2013
Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters.
Lin Li, Ask H. Larsen, Nichols A. Romero, Vitali A. Morozov, Christian Glinsvad, Frank Abild-Pedersen, Jeff Greeley, Karsten W. Jacobsen, Jens K. Nørskov. The Journal of Physical Chemistry Letters. 2012
The Computational Materials Repository.
David D. Landis, Jens S. Hummelshøj, Svetlozar Nestorov, Jeff Greeley, Marcin Dułak, Thomas Bligaard, Jens K. Nørskov, Karsten W. Jacobsen. Computing in Science & Engineering. 2012
Conventional and acoustic surface plasmons on noble metal surfaces: A time-dependent density functional theory study.
Jun Yan, Karsten W. Jacobsen, Kristian S. Thygesen. Physical Review B. 2012
Energetics of Oxygen Adatoms, Hydroxyl Species and Water Dissociation on Pt(111).
Eric M. Karp, Charles T. Campbell, Felix Studt, Frank Abild-Pedersen, Jens K. Nørskov. The Journal of Physical Chemistry C. 2012
An orbital-overlap model for minimal work functions of cesiated metal surfaces.
Sharon H Chou, Johannes Voss, Igor Bargatin, Aleksandra Vojvodic, Roger T Howe, Frank Abild-Pedersen. Journal of Physics: Condensed Matter. 2012
Modeling van der Waals Interactions in Zeolites with Periodic DFT: Physisorption of n-Alkanes in ZSM-22.
Rasmus Brogaard, Poul Georg Moses, Jens K. Nørskov. Catalysis Letters. 2012
Reversible graphene-metal contact through hydrogenation.
Srivats Rajasekaran, Sarp Kaya, Frank Abild-Pedersen, Toyli Anniyev, Fan Yang, Dario Stacchiola, Hirohito Ogasawara, Anders Nilsson. Physical Review B. 2012
Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces.
Venkat Viswanathan, Heine A. Hansen, Jan Rossmeisl, Jens K. Nørskov. ACS Catalysis. 2012
Application of a new informatics tool in heterogeneous catalysis: Analysis of methanol dehydrogenation on transition metal catalysts for the production of anhydrous formaldehyde.
Adam C. Lausche, Jens S. Hummelshøj, Frank Abild-Pedersen, Felix Studt, Jens K. Nørskov. Journal of Catalysis. 2012
Optical properties of bulk semiconductors and graphene/boron-nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected DFT energies.
Jun Yan, Karsten W. Jacobsen, Kristian S. Thygesen. Physical Review B. 2012
Construction of New Electronic Density Functionals with Error Estimation Through Fitting.
Vivian Petzold, Thomas Bligaard, Karsten W. Jacobsen. Topics in Catalysis. 2012
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation.
Jess Wellendorff, Keld T. Lundgaard, Andreas Møgelhøj, Vivien Petzold, David D. Landis, Jens K. Nørskov, Thomas Bligaard, Karsten W. Jacobsen. Physical Review B. 2012
Elementary steps of syngas reactions on Mo2C(001): Adsorption thermochemistry and bond dissociation.
Andrew J. Medford, Aleksandra Vojvodic, Felix Studt, Frank Abild-Pedersen, Jens K. Nørskov. Journal of Catalysis. 2012
Search Directions for Direct H2O2 Synthesis Catalysts Starting from Au12 Nanoclusters.
Lars C. Grabow, Britt Hvolbæk, Hanne Falsig, Jens K. Nørskov. Topics in Catalysis. 2012
Photoelectrocatalysis and electrocatalysis on silicon electrodes decorated with cubane-like clusters.
Yidong Hou, Billie L. Abrams, Peter C. K. Vesborg, Mårten E. Björketun, Konrad Herbst, Lone Bech, Brian Seger, Thomas Pedersen, Ole Hansen , Jan Rossmeisl, Søren Dahl, Jens K. Nørskov, Ib Chorkendorff. Journal of Photonics for Energy. 2012
Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts.
Andrew A. Peterson, Jens K. Nørskov. The Journal of Physical Chemistry Letters. 2012
Solar hydrogen production with semiconductor metal oxides : new directions in experiment and theory.
Álvaro Valdés, Jeremie Brillet, Michael Grätzel, Hildur Gudmundsdóttir, Heine A. Hansen, Hannes Jónsson, Peter Klüpfel, Geert-Jan Kroes, Florian Le Formal, Isabela C. Man, Rafael S. Martins, Jens K. Nørskov, Jan Rossmeisl, Kevin Sivula, Aleksandra Vojvodic, Michael Zäch. Physical Chemistry Chemical Physics. 2012
CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis.
Jens S. Hummelshøj, Frank Abild-Pedersen, Felix Studt, Thomas Bligaard, Jens K. Nørskov. Angewandte Chemie. 2011
Optimizing Perovskites for the Water-Splitting Reaction.
Aleksandra Vojvodic, Jens K. Nørskov. Science. 2011
Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces.
Glenn Jones, Felix Studt, Frank Abild-Pedersen, Jens K. Nørskov, Thomas Bligaard. Chemical Engineering Science. 2011
Electronic shell structure and chemisorption on gold nanoparticles.
Ask H. Larsen, Jesper Kleis, Kristian S. Thygesen, Jens K. Nørskov, Karsten W. Jacobsen. Physical Review B. 2011
Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO2(110) by Transition‐Metal Substitution.
Mónica García-Mota, Aleksandra Vojvodic, Horia Metiu, Isabela C. Man, Hai-Yan Su, Jan Rossmeisl, Jens K. Nørskov. ChemCatChem. 2011
On the Importance of Gradient-Corrected Correlation for van der Waals Density Functionals.
Jess Wellendorff, Thomas Bligaard. Topics in Catalysis. 2011
Structure effects on the energetics of the electrochemical reduction of CO2 by copper surfaces.
William J. Durand, Andrew A. Peterson, Felix Studt, Frank Abild-Pedersen, Jens K. Nørskov. Surface Science. 2011
Finite Size Effects in Chemical Bonding: From Small Clusters to Solids.
Jesper Kleis, Jeff Greeley, Nichols A. Romero, Vitali A. Morozov, Hanne Falsig, Ask H. Larsen, Jianmin Lu, Jens J. Mortensen, Marcin Dułak, Kristian S. Thygesen, Jens K. Nørskov, Karsten W. Jacobsen. Catalysis Letters. 2011
Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like.
Andreas Møgelhøj, André K. Kelkkanen, K. Thor Wikfeldt, Jakob Schiøtz, Jens Jørgen Mortensen, Lars G. M. Pettersson, Bengt I. Lundqvist, Karsten W. Jacobsen, Anders Nilsson, Jens K. Nørskov. The Journal of Physical Chemistry B. 2011
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces.
Venkat Viswanathan, Heine A. Hansen, Jan Rossmeisl, Jens K. Nørskov. ChemCatChem. 2011
Bioinspired molecular co-catalysts bonded to a silicon photocathode for solar hydrogen evolution.
Yidong Hou, Billie L. Abrams, Peter C. K. Vesborg, Mårten E. Björketun, Konrad Herbst, Lone Bech, Alessandro M. Setti, Christian D. Damsgaard, Thomas Pedersen, Ole Hansen, Jan Rossmeisl, Søren Dahl, Jens K. Nørskov, Ib Chorkendorff. Nature materials. 2011
Density functional theory in surface chemistry and catalysis.
Jens K. Nørskov, Frank Abild-Pedersen, Felix Studt, Thomas Bligaard. Proceedings of the National Academy of Sciences. 2011